2-[(3-bromo-5-methylbenzoyl)-propylamino]acetic acid

C13H16BrNO3 — CID 104850711

IUPAC2-[(3-bromo-5-methylbenzoyl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1cc(C)cc(Br)c1
InChIInChI=1S/C13H16BrNO3/c1-3-4-15(8-12(16)17)13(18)10-5-9(2)6-11(14)7-10/h5-7H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyLTWGWXLMLDJDBA-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.69
Rot. Bonds5

About 2-[(3-bromo-5-methylbenzoyl)-propylamino]acetic acid

2-[(3-bromo-5-methylbenzoyl)-propylamino]acetic acid (PubChem CID 104850711) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-[(3-bromo-5-methylbenzoyl)-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-bromo-5-methylbenzoyl)-propylamino]acetic acid
PubChem CID104850711
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name2-[(3-bromo-5-methylbenzoyl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1cc(C)cc(Br)c1
InChIInChI=1S/C13H16BrNO3/c1-3-4-15(8-12(16)17)13(18)10-5-9(2)6-11(14)7-10/h5-7H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyLTWGWXLMLDJDBA-UHFFFAOYSA-N
XLogP2.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-ethyl-5-methyl-N-propylbenzamide
CID 104851893
2-[benzoyl(propyl)amino]acetic acid
CID 61011930
3-bromo-5-methyl-N-(piperidin-4-ylmethyl)-N-propylbenzamide
CID 115999695
3-bromo-5-methyl-N,N-bis(prop-2-enyl)benzamide
CID 104851837
3,5-dibromo-N-(2-bromoethyl)-N-propylbenzamide
CID 107974886
N-butyl-3,5-dimethyl-N-propylbenzamide
CID 142843547
N-butyl-3,5-dimethyl-N-propylbenzamide;ethane
CID 142843546
2-[(3-bromo-5-chlorobenzoyl)-ethylamino]acetic acid
CID 107937807
3-bromo-N-[2-(dimethylamino)ethyl]-N,5-dimethylbenzamide
CID 104852714
N-benzyl-3,5-dibromo-N-propylbenzamide
CID 107980144
2-[(2-amino-4-bromobenzoyl)-propylamino]acetic acid
CID 79721744
2-[(3,5-dibromobenzoyl)-prop-2-ynylamino]acetic acid
CID 107971562

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-methylbenzoyl)-propylamino]acetic acid?
The IUPAC name of 2-[(3-bromo-5-methylbenzoyl)-propylamino]acetic acid (CID 104850711) is 2-[(3-bromo-5-methylbenzoyl)-propylamino]acetic acid.
What is the SMILES notation for 2-[(3-bromo-5-methylbenzoyl)-propylamino]acetic acid?
The canonical SMILES for 2-[(3-bromo-5-methylbenzoyl)-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)c1cc(C)cc(Br)c1.
What is the InChIKey of 2-[(3-bromo-5-methylbenzoyl)-propylamino]acetic acid?
The InChIKey is LTWGWXLMLDJDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-3-4-15(8-12(16)17)13(18)10-5-9(2)6-11(14)7-10/h5-7H,3-4,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[(3-bromo-5-methylbenzoyl)-propylamino]acetic acid?
2-[(3-bromo-5-methylbenzoyl)-propylamino]acetic acid has a molecular weight of 314.18 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-methylbenzoyl)-propylamino]acetic acid is sourced from PubChem (CID 104850711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).